PubChemLite - Chembl306151 (C28H26N6O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NCCC3=CC=C(C=C3)OCC(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C28H26N6O5/c1-34-23-13-18(28(38)30-11-10-16-2-6-19(7-3-16)39-15-26(35)36)5-9-21(23)33-25(34)14-24-31-20-8-4-17(27(29)37)12-22(20)32-24/h2-9,12-13H,10-11,14-15H2,1H3,(H2,29,37)(H,30,38)(H,31,32)(H,35,36)

InChIKey

RDLJTFJLMIIZLK-UHFFFAOYSA-N

Compound name

2-[4-[2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethyl]phenoxy]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.20378	221.1
[M+Na]+	549.18572	227.2
[M-H]-	525.18922	227.0
[M+NH4]+	544.23032	224.2
[M+K]+	565.15966	221.3
[M+H-H2O]+	509.19376	210.6
[M+HCOO]-	571.19470	237.0
[M+CH3COO]-	585.21035	227.1
[M+Na-2H]-	547.17117	220.1
[M]+	526.19595	225.9
[M]-	526.19705	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20378

221.1

[M+Na]+

549.18572

227.2

[M-H]-

525.18922

227.0

[M+NH4]+

544.23032

224.2

[M+K]+

565.15966

221.3

[M+H-H2O]+

509.19376

210.6

[M+HCOO]-

571.19470

237.0

[M+CH3COO]-

585.21035

227.1

[M+Na-2H]-

547.17117

220.1

[M]+

526.19595

225.9

[M]-

526.19705

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl306151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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